subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC) ! Compute diagonal of the correlation part of the self-energy implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX logical,intent(in) :: SOSEX double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: e(nBas) double precision,intent(in) :: Omega(nS) double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rhox(nBas,nBas,nS) ! Local variables integer :: i,j,a,b,p,x,jb double precision :: eps double precision,external :: SigC_dcgw ! Output variables double precision,intent(out) :: SigC(nBas) double precision,intent(out) :: EcGM ! Initialize SigC = 0d0 ! COHSEX static approximation if(COHSEX) then ! COHSEX: SEX part of the COHSEX correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb) enddo enddo enddo enddo ! COHSEX: COH part of the COHSEX correlation self-energy do x=nC+1,nBas-nR do p=nC+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 SigC(x) = SigC(x) - 2d0*rho(x,p,jb)**2/Omega(jb) enddo enddo enddo enddo ! GM correlation energy EcGM = 0d0 do i=nC+1,nO EcGM = EcGM + 0.5d0*SigC(i) enddo else ! Occupied part of the correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(i) + Omega(jb) ! SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/(eps + eps*sqrt(1d0 + rho(x,i,jb)**2/eps**2)) SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2) ! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,i,jb)) enddo enddo enddo enddo ! Virtual part of the correlation self-energy do x=nC+1,nBas-nR do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(a) - Omega(jb) ! SigC(x) = SigC(x) + 4d0*rho(x,a,jb)**2/(eps + eps*sqrt(1d0 + 4d0*rho(x,a,jb)**2/eps**2)) SigC(x) = SigC(x) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2) ! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,a,jb)) enddo enddo enddo enddo ! GM correlation energy EcGM = 0d0 do i=nC+1,nO do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(a) - e(i) + Omega(jb) EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo if(SOSEX) then ! SOSEX: occupied part of the correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(i) + Omega(jb) SigC(x) = SigC(x) - rho(x,i,jb)*rhox(x,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo ! SOSEX: virtual part of the correlation self-energy do x=nC+1,nBas-nR do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(a) - Omega(jb) SigC(x) = SigC(x) - rho(x,a,jb)*rhox(x,a,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo ! GM correlation energy do i=nC+1,nO do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(a) - e(i) + Omega(jb) EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo endif endif end subroutine self_energy_correlation_diag